6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C29H28N8O2 — CID 66508242

About 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66508242) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 66508242
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(-c3ccc4c(c3)OCCO4)nn12
• InChI: InChI=1S/C29H28N8O2/c1-20-23(18-31-29-33-27(34-37(20)29)22-7-8-25-26(17-22)39-16-15-38-25)24-9-10-30-28(32-24)36-13-11-35(12-14-36)19-21-5-3-2-4-6-21/h2-10,17-18H,11-16,19H2,1H3
• InChIKey: GJDLITJXVKZXGD-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 93.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66508242) is 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(-c3ccc4c(c3)OCCO4)nn12.

What is the InChIKey of 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is GJDLITJXVKZXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-20-23(18-31-29-33-27(34-37(20)29)22-7-8-25-26(17-22)39-16-15-38-25)24-9-10-30-28(32-24)36-13-11-35(12-14-36)19-21-5-3-2-4-6-21/h2-10,17-18H,11-16,19H2,1H3.

What are the key properties of 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 520.60 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66508242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).